Detailed information for compound 189022

Basic information

Technical information
  • TDR Targets ID: 189022
  • Name: 5-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-1,3- dihydrobenzimidazole-2-thione
  • MW: 375.53 | Formula: C23H25N3S
  • H donors: 1 H acceptors: 1 LogP: 5.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Sc1[nH]c2c(n1)cc(cc2)C#CCCN1CCC(CC1)Cc1ccccc1
  • InChi: 1S/C23H25N3S/c27-23-24-21-10-9-19(17-22(21)25-23)8-4-5-13-26-14-11-20(12-15-26)16-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,20H,5,11-16H2,(H2,24,25,27)
  • InChiKey: PSRNSFYHNRYOGG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[4-(4-benzyl-1-piperidyl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione
  • 5-[4-(4-benzyl-1-piperidinyl)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione
  • 5-[4-[4-(phenylmethyl)piperidin-1-yl]but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione
  • 5-[4-(4-benzylpiperidino)but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione
  • 5-[4-[4-(phenylmethyl)-1-piperidyl]but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione
  • 5-[4-[4-(phenylmethyl)-1-piperidinyl]but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione
  • 5-[4-[4-(benzyl)-1-piperidyl]but-1-ynyl]-1,3-dihydrobenzimidazole-2-thione

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum expressed protein Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0685 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0685 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0685 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1092 0.1092
Schistosoma mansoni alpha-glucosidase 0.0151 0.8333 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0685 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0104 0.5154 0.5154
Trypanosoma brucei glucosidase, putative 0.0039 0.0685 0.5
Schistosoma mansoni alpha-glucosidase 0.0151 0.8333 1
Echinococcus multilocularis muscleblind protein 0.0146 0.8033 0.8033
Loa Loa (eye worm) hypothetical protein 0.0146 0.8033 0.7888
Trichomonas vaginalis maltase-glucoamylase, putative 0.0039 0.0685 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0685 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0685 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.196 0.1369
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0175 1 1
Echinococcus granulosus muscleblind protein 0.0146 0.8033 0.8033
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0039 0.0685 0.5
Echinococcus granulosus glutamate receptor NMDA 0.0095 0.4541 0.4541
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1092 0.0437
Echinococcus multilocularis lysosomal alpha glucosidase 0.0175 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0062 0.2244 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0175 1 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0039 0.0685 0.0685
Echinococcus multilocularis muscleblind protein 1 0.0146 0.8033 0.8033
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1092 0.0532
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1092 0.0532
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0062 0.2244 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0175 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1092 0.1092
Brugia malayi Muscleblind-like protein 0.0146 0.8033 0.7888
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1092 0.0532
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0062 0.2244 0.2244
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0062 0.2244 0.2038
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0685 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1092 0.1092
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0685 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0124 0.6513 0.762
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0685 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1092 0.1092
Echinococcus granulosus nmda type glutamate receptor 0.01 0.4855 0.4855
Echinococcus multilocularis nmda type glutamate receptor 0.01 0.4855 0.4855
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0062 0.2244 0.2244
Trichomonas vaginalis sucrase-isomaltase, putative 0.0039 0.0685 0.5
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.2244 0.1673
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0685 0.5
Loa Loa (eye worm) hypothetical protein 0.0146 0.8033 0.7888
Onchocerca volvulus 0.0101 0.4952 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0062 0.2244 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0104 0.5154 0.5154
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1092 0.0437
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0685 0.5
Echinococcus multilocularis neutral alpha glucosidase AB 0.0039 0.0685 0.0685
Echinococcus multilocularis glutamate receptor NMDA 0.0095 0.4541 0.4541
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0062 0.2244 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.18 uM Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes ChEMBL. 10978188
IC50 (binding) = 0.18 uM Concentration required for 50% Inhibition of responses at cloned NR1A/2AB NMDA expressed in Xenopus oocytes ChEMBL. 10978188
IC50 (binding) = 75 uM Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes ChEMBL. 10978188
IC50 (binding) = 75 uM Concentration required for 50% Inhibition of responses at cloned NR1A/2A NMDA expressed in Xenopus oocytes ChEMBL. 10978188
IC50 (binding) > 100 uM Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes ChEMBL. 10978188
IC50 (binding) > 100 uM Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes ChEMBL. 10978188

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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